5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine

C23H22ClFN4 — CID 66937052

IUPAC5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CC=CCC4)ncc3Cl)n2)c1
InChIInChI=1S/C23H22ClFN4/c24-20-15-27-23(28-18-8-2-1-3-9-18)13-19(20)21-10-5-11-22(29-21)26-14-16-6-4-7-17(25)12-16/h1-2,4-7,10-13,15,18H,3,8-9,14H2,(H,26,29)(H,27,28)
InChIKeyIAIDPHCIWLYXLM-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.07
Rot. Bonds6

About 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine

5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (PubChem CID 66937052) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
PubChem CID66937052
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC Name5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CC=CCC4)ncc3Cl)n2)c1
InChIInChI=1S/C23H22ClFN4/c24-20-15-27-23(28-18-8-2-1-3-9-18)13-19(20)21-10-5-11-22(29-21)26-14-16-6-4-7-17(25)12-16/h1-2,4-7,10-13,15,18H,3,8-9,14H2,(H,26,29)(H,27,28)
InChIKeyIAIDPHCIWLYXLM-UHFFFAOYSA-N
XLogP6.07
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (CID 66937052) is 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is Fc1cccc(CNc2cccc(-c3cc(NC4CC=CCC4)ncc3Cl)n2)c1.
What is the InChIKey of 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The InChIKey is IAIDPHCIWLYXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4/c24-20-15-27-23(28-18-8-2-1-3-9-18)13-19(20)21-10-5-11-22(29-21)26-14-16-6-4-7-17(25)12-16/h1-2,4-7,10-13,15,18H,3,8-9,14H2,(H,26,29)(H,27,28).
What are the key properties of 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine has a molecular weight of 408.91 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 66937052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).